Abstract

IN-SILICO DOCKING ANALYSIS OF EMILIA SONCHIFOLIA (L.) DC. GAS CHROMATOGRAPHY-MASS SPECTROSCOPY DERIVED TERPENOID COMPOUNDS AGAINST PANCREATIC CANCER TARGET (AKT and BRCA2)

Prabhakaran Pratibha, Dominic Sophia, Palanisamy Chella Perumal and Velliyur Kanniappan Gopalakrishnan*

ABSTRACT

Pancreatic cancer is the fourth leading cause of cancer-related deaths and is one of the most aggressive human cancers. New molecular targets for diagnosis and therapy of this disease are desperately needed. Plants, which have formed the basis of sophisticated traditional medicine systems for thousands of years, were originally instrumental to early pharmaceutical drug discovery and industry. Emilia sonchifolia (Asteraceae) is one of the traditionally used medicinal plants in the Ayurvedic system of medicine. Thus, the present study aimed to analyze the presence of bioactive compounds in the n-Hexane extract of Emilia sonchifolia by GC-MS analysis and to validate the activity of the compounds against AKT and BRCA2 targets through in silico docking method. From the GC-MS result, totally 8 terpenoid compounds have been chosen. These compounds were subjected to ADME properties prediction and molecular docking studies were done using QikProp 2.3 and Glide 5.6 from Schrodinger. Molecular docking studies revealed that compared with FDA approved drug, the 2.4 diethoxy-6-hydroxy-8-formyl 3oxabicyclo[ 4.3.0]-cyclononan-7-ene and Caryophyllene oxide exhibits the highest docking score with BRCA2 and AKT. ADME properties of these compounds were in suitable range. Thus, this study concluded that the bioactive compound 2,4-diethoxy-6-hydroxy-8-formyl-3oxa- bicyclo[4.3.0]-cyclononan-7-ene and Caryophyllene oxide may act as a good inhibitors for BRCA2 and AKT target proteins in pancreatic cancer.

Keywords: Emilia sonchifolia, n-hexane extract, natural product, Schrodinger suite, active site prediction, Qikprop